1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone

C6H9NO2 — CID 119097635

IUPAC1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
SMILESCC(=O)N1CC2OC2C1
InChIInChI=1S/C6H9NO2/c1-4(8)7-2-5-6(3-7)9-5/h5-6H,2-3H2,1H3
InChIKeyIKWPGVGGCWKMDB-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.38
Rot. Bonds

About 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone

1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone (PubChem CID 119097635) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
PubChem CID119097635
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
SMILESCC(=O)N1CC2OC2C1
InChIInChI=1S/C6H9NO2/c1-4(8)7-2-5-6(3-7)9-5/h5-6H,2-3H2,1H3
InChIKeyIKWPGVGGCWKMDB-UHFFFAOYSA-N
XLogP-0.38
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 6-Oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate
CID 10103880
2,2,2-trifluoro-1-[(1R,5S)-6-oxa-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 10997649
1-(6-Oxa-3-azabicyclo[3.1.0]hexan-3-yl)-2,2,2-trifluoroethanone
CID 15807714
(1R,5S)-tert-butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 10965218
N-ethyl-3,4-epoxypyrrolidine
CID 13320194
Butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 17917988
3-Methyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 18406070
1-(3-Methoxypyrrolidin-1-yl)ethanone
CID 19039602
1-(3-Ethoxypyrrolidin-1-yl)ethanone
CID 21220483
1-(2-Ethylmorpholin-4-yl)ethanone
CID 54335633
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
Methyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 57982383

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The IUPAC name of 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone (CID 119097635) is 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone.
What is the SMILES notation for 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The canonical SMILES for 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone is CC(=O)N1CC2OC2C1.
What is the InChIKey of 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
The InChIKey is IKWPGVGGCWKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(8)7-2-5-6(3-7)9-5/h5-6H,2-3H2,1H3.
What are the key properties of 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone?
1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone has a molecular weight of 127.14 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)ethanone is sourced from PubChem (CID 119097635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).